5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide

C13H20N2O4S — CID 61024883

IUPAC5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCC2COCCO2)c1C
InChIInChI=1S/C13H20N2O4S/c1-9-5-11(14)6-13(10(9)2)20(16,17)15-7-12-8-18-3-4-19-12/h5-6,12,15H,3-4,7-8,14H2,1-2H3
InChIKeyGXFCULOQKYEUIP-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.58
Rot. Bonds4

About 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide

5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide (PubChem CID 61024883) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
PubChem CID61024883
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCC2COCCO2)c1C
InChIInChI=1S/C13H20N2O4S/c1-9-5-11(14)6-13(10(9)2)20(16,17)15-7-12-8-18-3-4-19-12/h5-6,12,15H,3-4,7-8,14H2,1-2H3
InChIKeyGXFCULOQKYEUIP-UHFFFAOYSA-N
XLogP0.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 61024620
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791579
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
CID 54908346
N-(1,4-dioxan-2-ylmethyl)ethanesulfonamide
CID 61063379
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106016690
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
N-(1,4-dioxan-2-ylmethyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106016670

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide (CID 61024883) is 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCC2COCCO2)c1C.
What is the InChIKey of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is GXFCULOQKYEUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-5-11(14)6-13(10(9)2)20(16,17)15-7-12-8-18-3-4-19-12/h5-6,12,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide?
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 61024883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).